Author/Authors :
Sun، نويسنده , , Jingyu and Tang، نويسنده , , Yizhen and Sun، نويسنده , , Zhi-hao and Pan، نويسنده , , Yaru and Jia، نويسنده , , Xiujuan and Pan، نويسنده , , Xiumei and Wang، نويسنده , , Rongshun، نويسنده ,
Abstract :
The reaction of OH radical with C2H5CN has been studied using various quantum chemistry methods. The geometries were optimized at the MP2/6-311G (d, p) and BHandHLYP/6-311G (d, p) levels. The single-point energies were calculated using G3(MP2) and BMC-CCSD methods. Both hydrogen abstraction and addition/elimination mechanisms have been investigated. The kinetics of this reaction were studied using the TST and multichannel RRKM methodologies over a wide temperature range of 150–3000 K. The calculated results indicate that α-H abstraction channel is the most feasible at lower temperatures. At higher temperatures, the C-addition step leading to stable intermediate C2H5C(O)NH (IM2) is apparently dominant.
